2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one

C19H24O4 — CID 2989264

IUPAC2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCc1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1
InChIInChI=1S/C19H24O4/c1-5-13-6-8-14(9-7-13)17-16(11(2)20)15(22)10-19(4,23)18(17)12(3)21/h6-9,16-18,23H,5,10H2,1-4H3
InChIKeyKRBJNKWHYJLNPB-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.47
Rot. Bonds4

About 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one

2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 2989264) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID2989264
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCc1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1
InChIInChI=1S/C19H24O4/c1-5-13-6-8-14(9-7-13)17-16(11(2)20)15(22)10-19(4,23)18(17)12(3)21/h6-9,16-18,23H,5,10H2,1-4H3
InChIKeyKRBJNKWHYJLNPB-UHFFFAOYSA-N
XLogP2.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one (CID 2989264) is 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one is CCc1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1.
What is the InChIKey of 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is KRBJNKWHYJLNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-13-6-8-14(9-7-13)17-16(11(2)20)15(22)10-19(4,23)18(17)12(3)21/h6-9,16-18,23H,5,10H2,1-4H3.
What are the key properties of 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 316.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 2989264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).